1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide

C12H17ClN2O2S — CID 63666626

IUPAC1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(CCl)Nc1ccccc1CN1CCCC1
InChIInChI=1S/C12H17ClN2O2S/c13-10-18(16,17)14-12-6-2-1-5-11(12)9-15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-10H2
InChIKeyJGVJQQNPWRJNTM-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.22
Rot. Bonds5

About 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide

1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide (PubChem CID 63666626) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide
PubChem CID63666626
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(CCl)Nc1ccccc1CN1CCCC1
InChIInChI=1S/C12H17ClN2O2S/c13-10-18(16,17)14-12-6-2-1-5-11(12)9-15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-10H2
InChIKeyJGVJQQNPWRJNTM-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-[2-[(dimethylamino)methyl]phenyl]methanesulfonamide
CID 63665572
1-chloro-N-[2-(methoxymethyl)phenyl]methanesulfonamide
CID 63664132
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824
N-phenyl-2-(piperidin-1-ylmethyl)aniline
CID 162401807
1-chloro-N-[2-(2-methoxyethyl)phenyl]methanesulfonamide
CID 102907633
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935231
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
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N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
(2R)-2-amino-4-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 104902926
4-methylbenzene-1,3-dicarboxylic acid;1,1,1-trifluoro-N-[2-(piperidin-1-ylmethyl)phenyl]methanesulfonamide
CID 174632356

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide (CID 63666626) is 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide is O=S(=O)(CCl)Nc1ccccc1CN1CCCC1.
What is the InChIKey of 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide?
The InChIKey is JGVJQQNPWRJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c13-10-18(16,17)14-12-6-2-1-5-11(12)9-15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-10H2.
What are the key properties of 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide?
1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide has a molecular weight of 288.80 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 63666626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).